Mrv0541 02231216052D          

 13 12  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02274

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](N)C(=O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=GUAHPAJOXVYFON-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758484801231276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
187.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-8-amino-7-oxononanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.3484309149644158

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
187.2362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.49687458848288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4482425387661815

> <JCHEM_PKA_STRONGEST_BASIC>
8.081666960488757

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
48.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-8-amino-7-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Keto-8-Aminopelargonic Acid

$$$$